Information card for entry 7154728

Structure parameters

• Formula: C10 H16 Br N5
• Calculated formula: C10 H16 Br N5
• SMILES: c1(ccccc1)NC(=N)NC(=[NH2+])N(C)C.[Br-]
• Title of publication: Copper-catalyzed arylation of biguanide derivatives via C-N cross-coupling reactions.
• Authors of publication: Zhang, Chen; Huang, Bo; Bao, Ai-Qing; Li, Xiao; Guo, Shunna; Zhang, Jin-Quan; Xu, Jun-Zhi; Zhang, Rihao; Cui, Dong-Mei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 47
• Pages of publication: 11432 - 11437
• a: 12.2189 ± 0.001 Å
• b: 5.8949 ± 0.0004 Å
• c: 18.2917 ± 0.0013 Å
• α: 90°
• β: 105.995 ± 0.002°
• γ: 90°
• Cell volume: 1266.53 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1608
• Residual factor for significantly intense reflections: 0.1344
• Weighted residual factors for significantly intense reflections: 0.4046
• Weighted residual factors for all reflections included in the refinement: 0.4318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No